4-bromo-5-(2-fluorophenyl)-4-methyl-2-phenylpyrazol-3-one

C16H12BrFN2O — CID 118537920

IUPAC4-bromo-5-(2-fluorophenyl)-4-methyl-2-phenylpyrazol-3-one
SMILESCC1(Br)C(=O)N(c2ccccc2)N=C1c1ccccc1F
InChIInChI=1S/C16H12BrFN2O/c1-16(17)14(12-9-5-6-10-13(12)18)19-20(15(16)21)11-7-3-2-4-8-11/h2-10H,1H3
InChIKeyIADXNSLWJHHBID-UHFFFAOYSA-N
MW347.19 g/mol
LogP3.73
Rot. Bonds2

About 4-bromo-5-(2-fluorophenyl)-4-methyl-2-phenylpyrazol-3-one

4-bromo-5-(2-fluorophenyl)-4-methyl-2-phenylpyrazol-3-one (PubChem CID 118537920) has the molecular formula C16H12BrFN2O and a molecular weight of 347.19 g/mol. Its IUPAC name is 4-bromo-5-(2-fluorophenyl)-4-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-bromo-5-(2-fluorophenyl)-4-methyl-2-phenylpyrazol-3-one
PubChem CID118537920
Molecular FormulaC16H12BrFN2O
Molecular Weight347.19 g/mol
Exact Mass346.01
IUPAC Name4-bromo-5-(2-fluorophenyl)-4-methyl-2-phenylpyrazol-3-one
SMILESCC1(Br)C(=O)N(c2ccccc2)N=C1c1ccccc1F
InChIInChI=1S/C16H12BrFN2O/c1-16(17)14(12-9-5-6-10-13(12)18)19-20(15(16)21)11-7-3-2-4-8-11/h2-10H,1H3
InChIKeyIADXNSLWJHHBID-UHFFFAOYSA-N
XLogP3.73
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.19
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2-fluorophenyl)-4-methyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-bromo-5-(2-fluorophenyl)-4-methyl-2-phenylpyrazol-3-one (CID 118537920) is 4-bromo-5-(2-fluorophenyl)-4-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-bromo-5-(2-fluorophenyl)-4-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-bromo-5-(2-fluorophenyl)-4-methyl-2-phenylpyrazol-3-one is CC1(Br)C(=O)N(c2ccccc2)N=C1c1ccccc1F.
What is the InChIKey of 4-bromo-5-(2-fluorophenyl)-4-methyl-2-phenylpyrazol-3-one?
The InChIKey is IADXNSLWJHHBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2O/c1-16(17)14(12-9-5-6-10-13(12)18)19-20(15(16)21)11-7-3-2-4-8-11/h2-10H,1H3.
What are the key properties of 4-bromo-5-(2-fluorophenyl)-4-methyl-2-phenylpyrazol-3-one?
4-bromo-5-(2-fluorophenyl)-4-methyl-2-phenylpyrazol-3-one has a molecular weight of 347.19 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2-fluorophenyl)-4-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 118537920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).